(E)-N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-phenylethene-1-sulfonamide

• ChemBase编号: 656756
• 分子式: C20H22N4O3S2
• 平均质量: 430.54368
• 单一同位素质量: 430.11333258
• SMILES: n1(c(nnc1CCNS(=O)(=O)/C=C/c1ccccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CCNS(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C20H22N4O3S2/c1-27-18-10-8-17(9-11-18)24-19(22-23-20(24)28-2)12-14-21-29(25,26)15-13-16-6-4-3-5-7-16/h3-11,13,15,21H,12,14H2,1-2H3/b15-13+
• InChIKey: OBZJQYKVXNQTRO-FYWRMAATSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-phenylethene-1-sulfonamide
• IUPAC传统名: (E)-N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}-2-phenylethenesulfonamide
• 别名: (E)-N-{2-[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}-2-phenylethylenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0160422
• LogD (pH = 7.4): 3.015783
• Log P: 3.0160744
• 摩尔折射率: 128.3881 cm^3
• 极化性: 46.060368 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.520995

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.08
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 6